(2S,4R)-1-(furan-3-ylmethyl)-N-(propan-2-yl)-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 557178
• 分子式: C16H22F3N3O3
• 平均质量: 361.3593896
• 单一同位素质量: 361.16132624
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CC(F)(F)F)Cc1cocc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccoc1)NC(=O)CC(F)(F)F)C
• InChI: InChI=1S/C16H22F3N3O3/c1-10(2)20-15(24)13-5-12(21-14(23)6-16(17,18)19)8-22(13)7-11-3-4-25-9-11/h3-4,9-10,12-13H,5-8H2,1-2H3,(H,20,24)(H,21,23)/t12-,13+/m1/s1
• InChIKey: SZSIEAVJILYDIU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(furan-3-ylmethyl)-N-(propan-2-yl)-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(furan-3-ylmethyl)-N-isopropyl-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-furylmethyl)-N-isopropyl-4-[(3,3,3-trifluoropropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.712576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.044172507
• LogD (pH = 7.4): 0.92832565
• Log P: 0.9699717
• 摩尔折射率: 84.3499 cm^3
• 极化性: 31.936308 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7